(1S,3S,5S)-N-[[4-(N,N'-dimethylcarbamimidoyl)thiophen-2-yl]methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C30H33N5O4S — CID 163225134

About (1S,3S,5S)-N-[[4-(N,N'-dimethylcarbamimidoyl)thiophen-2-yl]methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,3S,5S)-N-[[4-(N,N'-dimethylcarbamimidoyl)thiophen-2-yl]methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 163225134) has the molecular formula C30H33N5O4S and a molecular weight of 559.69 g/mol. Its IUPAC name is (1S,3S,5S)-N-[[4-(N,N'-dimethylcarbamimidoyl)thiophen-2-yl]methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1S,3S,5S)-N-[[4-(N,N'-dimethylcarbamimidoyl)thiophen-2-yl]methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 163225134
• Molecular Formula: C30H33N5O4S
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.23
• IUPAC Name: (1S,3S,5S)-N-[[4-(N,N'-dimethylcarbamimidoyl)thiophen-2-yl]methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: C/N=C(\NC)c1csc(CNC(=O)[C@@H]2C[C@]3(C)C[C@@H]3N2C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c1
• InChI: InChI=1S/C30H33N5O4S/c1-30-14-24(29(38)33-16-23-13-20(18-40-23)27(31-2)32-3)35(25(30)15-30)26(36)17-34-28(37)19-9-11-22(12-10-19)39-21-7-5-4-6-8-21/h4-13,18,24-25H,14-17H2,1-3H3,(H,31,32)(H,33,38)(H,34,37)/t24-,25-,30+/m0/s1
• InChIKey: IPLVHNXTGNZOGV-SAGWHXFDSA-N
• XLogP: 3.56
• TPSA: 112.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-N-[[4-(N,N'-dimethylcarbamimidoyl)thiophen-2-yl]methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1S,3S,5S)-N-[[4-(N,N'-dimethylcarbamimidoyl)thiophen-2-yl]methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 163225134) is (1S,3S,5S)-N-[[4-(N,N'-dimethylcarbamimidoyl)thiophen-2-yl]methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1S,3S,5S)-N-[[4-(N,N'-dimethylcarbamimidoyl)thiophen-2-yl]methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1S,3S,5S)-N-[[4-(N,N'-dimethylcarbamimidoyl)thiophen-2-yl]methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is C/N=C(\NC)c1csc(CNC(=O)[C@@H]2C[C@]3(C)C[C@@H]3N2C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c1.

What is the InChIKey of (1S,3S,5S)-N-[[4-(N,N'-dimethylcarbamimidoyl)thiophen-2-yl]methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is IPLVHNXTGNZOGV-SAGWHXFDSA-N. The full InChI is InChI=1S/C30H33N5O4S/c1-30-14-24(29(38)33-16-23-13-20(18-40-23)27(31-2)32-3)35(25(30)15-30)26(36)17-34-28(37)19-9-11-22(12-10-19)39-21-7-5-4-6-8-21/h4-13,18,24-25H,14-17H2,1-3H3,(H,31,32)(H,33,38)(H,34,37)/t24-,25-,30+/m0/s1.

What are the key properties of (1S,3S,5S)-N-[[4-(N,N'-dimethylcarbamimidoyl)thiophen-2-yl]methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1S,3S,5S)-N-[[4-(N,N'-dimethylcarbamimidoyl)thiophen-2-yl]methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 559.69 g/mol, XLogP of 3.56, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,5S)-N-[[4-(N,N'-dimethylcarbamimidoyl)thiophen-2-yl]methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 163225134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).